3-[2-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]acetyl]-1H-pyridazin-6-one

C17H16F2N4O3 — CID 58118877

IUPAC3-[2-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]acetyl]-1H-pyridazin-6-one
SMILESNC1=NC(c2cccc(CC(=O)c3ccc(=O)[nH]n3)c2)(C(F)F)COC1
InChIInChI=1S/C17H16F2N4O3/c18-16(19)17(9-26-8-14(20)21-17)11-3-1-2-10(6-11)7-13(24)12-4-5-15(25)23-22-12/h1-6,16H,7-9H2,(H2,20,21)(H,23,25)
InChIKeyVXXSXRNIBBPQBI-UHFFFAOYSA-N
MW362.34 g/mol
LogP1.04
Rot. Bonds5

About 3-[2-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]acetyl]-1H-pyridazin-6-one

3-[2-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]acetyl]-1H-pyridazin-6-one (PubChem CID 58118877) has the molecular formula C17H16F2N4O3 and a molecular weight of 362.34 g/mol. Its IUPAC name is 3-[2-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]acetyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[2-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]acetyl]-1H-pyridazin-6-one
PubChem CID58118877
Molecular FormulaC17H16F2N4O3
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC Name3-[2-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]acetyl]-1H-pyridazin-6-one
SMILESNC1=NC(c2cccc(CC(=O)c3ccc(=O)[nH]n3)c2)(C(F)F)COC1
InChIInChI=1S/C17H16F2N4O3/c18-16(19)17(9-26-8-14(20)21-17)11-3-1-2-10(6-11)7-13(24)12-4-5-15(25)23-22-12/h1-6,16H,7-9H2,(H2,20,21)(H,23,25)
InChIKeyVXXSXRNIBBPQBI-UHFFFAOYSA-N
XLogP1.04
TPSA110.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]acetyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[2-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]acetyl]-1H-pyridazin-6-one (CID 58118877) is 3-[2-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]acetyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[2-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]acetyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[2-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]acetyl]-1H-pyridazin-6-one is NC1=NC(c2cccc(CC(=O)c3ccc(=O)[nH]n3)c2)(C(F)F)COC1.
What is the InChIKey of 3-[2-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]acetyl]-1H-pyridazin-6-one?
The InChIKey is VXXSXRNIBBPQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O3/c18-16(19)17(9-26-8-14(20)21-17)11-3-1-2-10(6-11)7-13(24)12-4-5-15(25)23-22-12/h1-6,16H,7-9H2,(H2,20,21)(H,23,25).
What are the key properties of 3-[2-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]acetyl]-1H-pyridazin-6-one?
3-[2-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]acetyl]-1H-pyridazin-6-one has a molecular weight of 362.34 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]acetyl]-1H-pyridazin-6-one is sourced from PubChem (CID 58118877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).